PCCP Blog

PCCP Prize winners selected for the 100th Chemical Society of Japan Annual meeting

30 Mar 2020

To celebrate the Chemical Society of Japan’s annual meeting, for over ten years PCCP and the CSJ have partnered to select, commend and celebrate the outstanding achievements of young scientists in the community.

While sadly the 100th Annual meeting of the Chemical Society of Japan had to be cancelled due to COVID-19 developments, the PCCP Prize Certificates for Outstanding Achievement of Young Scientists in Physical Chemistry and Chemical Physics were selected and awarded as follows.

Prizes were awarded to:

Shinjiro Takano, Assistant Professor, The University of Tokyo

“Hydride-doped Gold Superatoms: Syntheses, Structures, and Transformations”

Ichiro Tanabe, Assistant Professor, Osaka University

“Development of Electrochemical Attenuated Total Reflectance Far-ultraviolet (EC-ATR-FUV) Spectroscopy”

Kiyoshi Miyata, Assistant Professor, Kyushu University

“Direct Observation of Ultrafast Electron/Structural Dynamics of molecule-based semiconductors for optoelectronics”

Yuma Morimoto, Assistant Professor, Osaka University

“Small Molecular Activation by Late-transition-metal Complexes”

Congratulations to the winners.

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Outstanding Reviewers for Physical Chemistry Chemical Physics (PCCP) in 2019

27 Mar 2020

By Daphne Houston.

We would like to highlight the Outstanding Reviewers for Physical Chemistry Chemical Physics (PCCP) in 2019, as selected by the editorial team, for their significant contribution to the journal. The reviewers have been chosen based on the number, timeliness and quality of the reports completed over the last 12 months.

We would like to say a big thank you to those individuals listed here as well as to all of the reviewers that have supported the journal. Each Outstanding Reviewer will receive a certificate to give recognition for their significant contribution.

Dr Anastasia Bochenkova, Moscow State University, ORCID: 0000-0003-4101-3564

Professor Lin Du, Shandong University, ORCID: 0000-0001-8208-0558

Dr Heike Fliegl, Karlsruher Institut für Technologie, ORCID: 0000-0002-7541-115X

Dr Siddharth Gautam, The Ohio State University, ORCID: 0000-0003-1443-5382

Dr Sorana Ionescu, University of Bucharest, ORCID: 0000-0001-8171-7588

Dr Ivan Ljubic, Rudjer Boskovic Institute, ORCID: 0000-0002-3395-7293

Dr Alessio Petrone, Universita degli Studi di Napoli Federico II Dipartimento di Scienze Chimiche, ORCID: 0000-0003-2232-9934

Dr Dennis Salahub, University of Calgary, ORCID: 0000-0002-9848-3762

Dr Martin Suhm, Georg-August-Universität Gottingen, ORCID: 0000-0001-8841-7705

Dr Minglei Sun, King Abdullah University of Science and Technology, ORCID: 0000-0001-5105-0065

Dr Kohei Tada, National Institute of Advanced Industrial Science and Technology, ORCID: 0000-0003-1150-8611

Dr Keisuke Takahashi, Hokkaido University, ORCID: 0000-0002-9328-1694

Professor C. Torres-Torres, Instituto Politécnico Nacional, ORCID: 0000-0001-9255-2416

Professor Bryan Wong, University of California Riverside, ORCID: 0000-0002-3477-8043

Dr Yang-Xin Yu, Tsinghua University, ORCID 0000-0002-7677-3427

We would also like to thank the PCCP board and the physical chemistry, chemical physics and biophysical chemistry community for their continued support of the journal, as authors, reviewers and readers.

If you would like to become a reviewer for our journal, just email us with details of your research interests and an up-to-date CV or résumé. You can find more details in our author and reviewer resource centre

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13th Chemical Physics Congress Conference

02 Mar 2020

By Daphne Houston.

The 13^th Chemical Physics Congress will take place at Elazig (Harput), Turkey on 15-16 October 2020 on a UNESCO World Heritage Village (more information about the old city Harput is here).

13^th Chemical Physics Congress has the qualification to carry the continuity of biennially organized meetings in which the advances and applications are shared in experimental and computational areas. Confirmed speakers are:

Millard AlexanderUniversity of Maryland, United States
Vincenzo AquilantiUniversita di Perugia, Italy
Doros TheodorouN. T. University of Athens, Greece
Octavio RonceroCSIC, Spain
François LiqueUniversite du Havre, France
Cecilia ColettiUniversità di Chieti, Italy
Piotr ŻuchowskiNicolaus C. University, Poland
Viktorya AviyenteBoğaziçi University, Turkey
Ersin YurtseverKoç University, Turkey
Şefik SüzerBilkent University, Turkey
Mine YurtseverITU, Turkey

Physical Chemistry Chemical Physics are delighted to be providing poster prizes together with book vouchers.

Please see the conference website for more details here.

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PCCP Deputy Chair Anouk Rijs receives NWO Vici Grant

27 Feb 2020

By Kathryn L. Gempf.

We are delighted to learn that Anouk Rijs, PCCP‘s Deputy Chair of the Editorial Board has been award 1.5 million Euros as a Vici grant from the Dutch Research Council (NWO).

With this grant she aims to unravel and ultimately control the peptide aggregation mechanism. To be able to do this, Anouk will develop a novel experimental 4-dimensional methodology that will probe structure and kinetics in one single experiment.

Anouk says: “I immersed myself in different techniques over the past years, that we now advance and bring together in one-single experiment. With this new technology and light from the infrared laser FELIX, we will be able to unravel the secrets of the aggregation process. With the ultimate goal to slow down or even stop the development of neurodegenerative diseases. This social impact we can have by using new technology and ground breaking science is of course an extra incentive. ”

Find out more from the FELIX laboratory News announcement here: https://www.ru.nl/felix/news-events/news/news-items/nwo-vici-grant-anouk-rijs/

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XFELs: cutting edge X-ray light for chemical and material sciences PCCP themed issue now online and free to access

25 Feb 2020

By Daphne Houston.

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue XFELs: cutting edge X-ray light for chemical and material sciences is now online and free to access until the end of May 2020.

XFELs (X-ray free electron lasers) provide a coherent, monochromatic and ultra-short pulse X-ray light. This enables experiments into the ultrafast dynamics of electron excitation and chemical reactions, and coherent imaging of materials.

Guest Edited by Professor Kiyotaka Asakura, Professor Kelly Gaffney,Dr Chris Milne and Dr Makina Yabashi, this collection reviews the very recent achievements of XFELs in chemical and material sciences.

Read the full issue online
It includes:

Editorial
XFELs: cutting edge X-ray light for chemical and material sciences
Kiyotaka Asakura, Kelly J. Gaffney, Christopher Milne and Makina Yabashi
Phys. Chem. Chem. Phys., 2020, 22, 2612-2614. DOI: 10.1039/C9CP90304F

Paper
Direct observation of the electronic states of photoexcited hematite with ultrafast 2p3d X-ray absorption spectroscopy and resonant inelastic X-ray scattering
Ahmed S. M. Ismail, Yohei Uemura, Sang Han Park, Soonnam Kwon, Minseok Kim, Hebatalla Elnaggar, Federica Frati, Yasuhiro Niwa, Hiroki Wadati, Yasuyuki Hirata, Yujun Zhang, Kohei Yamagami, Susumu Yamamoto, Iwao Matsuda, Ufuk Halisdemir, Gertjan Koster, Bert M. Weckhuysen and Frank M. F. de Groot
Phys. Chem. Chem. Phys., 2020, 22, 2685-2692. DOI: 10.1039/C9CP03374B

Paper
Resolving structures of transition metal complex reaction intermediates with femtosecond EXAFS
Alexander Britz, Baxter Abraham, Elisa Biasin, Tim Brandt van Driel, Alessandro Gallo, Angel T. Garcia-Esparza, James Glownia, Anton Loukianov, Silke Nelson, Marco Reinhard, Dimosthenis Sokaras and Roberto Alonso-Mori
Phys. Chem. Chem. Phys., 2020, 22, 2685-2692. DOI: 10.1039/C9CP03374B

Paper
Design of a liquid cell toward three-dimensional imaging of unidirectionally-aligned particles in solution using X-ray free-electron lasers
Akihiro Suzuki, Takashi Kimura, Ying Yang, Yoshiya Niida, Akiko Nishioka, Tatsuro Tachibana, Masashi Takei, Kensuke Tono, Makina Yabashi, Tetsuya Ishikawa, Tairo Oshima, Yoshitaka Bessho, Yasumasa Joti and Yoshinori Nishino
Phys. Chem. Chem. Phys., 2020, 22, 2622-2628. DOI: 10.1039/C9CP03658J

Paper
Core–valence-separated coupled-cluster-singles-and-doubles complex-polarization-propagator approach to X-ray spectroscopies
Rasmus Faber and Sonia Coriani
Phys. Chem. Chem. Phys., 2020, 22, 2642-2647. DOI: 10.1039/C9CP03696B

We hope you enjoy reading the articles. Please get in touch if you have any questions about this themed collection or PCCP.

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The 11th conference on Isolated Biomolecules and Biomolecular Interactions (IBBI)

16 Jan 2020

By Daphne Houston.

The 11th conference on Isolated Biomolecules and Biomolecular Interactions (IBBI) will take place from 19-24 April 2020 in Bad Duerkheim, Germany. Scientists from all over the world working in the fields of spectroscopy, mass spectrometry and theory interested in isolated biomolecules meet for exciting discussions and exchange.

The early registration deadline is 31 January 2020 and the abstract submission will be possible until 28 February 2020.

Physical Chemistry Chemical Physics and Analyst are delighted to be providing poster prizes together with book vouchers.

Please see the conference website for more details www.ibbi2020.de

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New PCCP Associate Editor, Prabal Maiti

10 Jan 2020

By Daphne Houston.

We are delighted to welcome Prabal Maiti as our newest Physical Chemistry Chemical Physics Associate Editor.

Prabal Maiti, Indian Institute of Science

Prabal K. Maiti is Professor and currently the chair in the Department of Physics, Indian Institute of Science, Bangalore. He works in the area of Multiscale Modelling of Soft and Bio-materials. His major research goal is to pursue theoretical and numerical modelling connecting molecular and macroscopic length scales to improve basic understanding of various soft-matter and biological systems, both from a fundamental and an applied point of view. Areas of current research interest include structure and dynamics of hyperbranched and conjugated polymer, charge transport in molecular systems, DNA-based nanotechnology, and confined fluid. Prof Maiti received his M.Sc and Ph.D. degrees in Physics from IIT, Kanpur, India followed by postdoctoral stays at MPIP, Mainz, the University of Colorado at Boulder, and Caltech, USA. He is a fellow of Indian academy of Science and recipient of Alexander von Humboldt fellowship and Fulbright fellowship.

Submit your best work to Prabal now.

Read Prabal’s latest Papers in PCCP here:

Tuning molecular fluctuation to boost the conductance in DNA based molecular wires
Saientan Bag and Prabal K. Maiti
Phys. Chem. Chem. Phys., 2019, 21, 23514-23520. DOI: 10.1039/C9CP03589C

Remarkable similarity of force induced dsRNA conformational changes to stretched dsDNA and their detection using electrical measurements
Abhishek Aggarwal, Saientan Bag and Prabal K. Maiti
Phys. Chem. Chem. Phys., 2018, 20, 28920-28928. DOI: 10.1039/C8CP03574A

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2019 PCCP Emerging Investigator Lectureship: awarded to Dr Federico Calle-Vallejo!

23 Dec 2019

By Kathryn L. Gempf.

The PCCP Lectureship and themed issue recognise and support emerging scientists working in physical chemistry, chemical physics or biophysical chemistry, who are making outstanding contributions to their field, at an early stages of their careers.

In 2019, nominations were open to all and were made by leading researchers from around the world. After careful deliberation, Dr Federico Calle-Vallejo (University of Barcelona, Spain) was selected as the 2019 recipient by the PCCP Editorial Board. In addition, a number of the outstanding shortlisted nominees were selected and have been invited to contribute to the inaugural themed collection, which will be published in 2020.

Federico Calle-Vallejo is currently a Ramón y Cajal researcher at the University of Barcelona. Following an undergraduate degree in chemical engineering in Colombia at UPB, Dr Calle-Vallejo completed his PhD at the Technical University of Denmark with Jens K. Nørskov and Jan Rossmeisl. He has worked at both Leiden University with Marc Koper’s group, and at École Normale Supérieure de Lyon with Philippe Sautet’s group for several post-doctorates, following which he has returned to Leiden University as a Principal Investigator with a grant from the Netherlands Organization for Scientific Research (NWO).

Dr Calle-Vallejo’s research focuses on the structure-sensitive computational simulation of electrocatalytic reactions such as: oxygen reduction and evolution, hydrogen evolution, CO2 and CO reduction, CO oxidation and nitrate and NO reduction.

As part of the Lectureship Dr Calle-Vallejo will be awarded a travel bursary of £1000 to attend and present at a leading international event in 2020, where he will be presented his Lectureship award. Dr Calle Vallejo has also been invited to contribute a Perspective article to PCCP.

Many congratulations to Dr Calle-Vallejo on behalf of the PCCP Editorial Board, Office and Ownership Societies.

Nominations for the 2020 PCCP Emerging Investigator Lectureship and Themed collection will open next summer, keep up to date with latest journal news on the blog, Twitter, newsletter and e-TOC alerts.

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PCCP Cover Gallery: December 2019

20 Dec 2019

By Kathryn L. Gempf.

Issue 48

Transition of interfacial capacitors in electrowetting on a graphite surface by ion intercalation

Biao Tang, Wan Shao, Jan Groenewold, Hao Li, Yancong Feng, Xuezhu Xu, Lingling Shui, Jitesh Barman and Guofu Zhou

Phys. Chem. Chem. Phys., 2019, 21, 26284 DOI:10.1039/C9CP04436A

Elucidating the structure and dynamics of CO ad-layers on MgO surfaces

Jefferson Maul, Giuseppe Spoto, Lorenzo Mino and Alessandro Erba

Phys. Chem. Chem. Phys., 2019, 21, 26279 DOI:10.1039/C9CP05418A

A multi-scale time-resolved study of photoactivated dynamics in 5-benzyl uracil, a model for DNA/protein interactions

Mohammadhassan Valadan, Enrico Pomarico, Bartolomeo Della Ventura, Felice Gesuele, Raffaele Velotta, Angela Amoresano, Gabriella Pinto, Majed Chergui, Roberto Improta and Carlo Altucci

Phys. Chem. Chem. Phys., 2019, 21, 26301 DOI:10.1039/C9CP03839F

The dual-defective SnS₂ monolayers: promising 2D photocatalysts for overall water splitting

Batjargal Sainbileg, Ying-Ren Lai, Li-Chyong Chen and Michitoshi Hayashi

Phys. Chem. Chem. Phys., 2019, 21, 26292 DOI:10.1039/C9CP04649F

Issue 47

Understanding the structure and dynamics of cationic surfactants from studies of pure solid phases

Jeremy K. Cockcroft, André Shamsabadi, Han Wu and Adrian R. Rennie

Phys. Chem. Chem. Phys., 2019, 21, 25945 DOI:10.1039/C9CP04486H

Atomic order, electronic structure and thermodynamic stability of nickel aluminate

Ishfaque Elias, Aloysius Soon, Jun Huang, Brian S. Haynes and Alejandro Montoya

Phys. Chem. Chem. Phys., 2019, 21, 25952 DOI:10.1039/C9CP04325J

Superconductivity in an organometallic compound

Ren-Shu Wang, Liu-Cheng Chen, Hui Yang, Ming-An Fu, Jia Cheng, Xiao-Lin Wu, Yun Gao, Zhong-Bing Huang and Xiao-Jia Chen

Phys. Chem. Chem. Phys., 2019, 21, 25976 DOI:10.1039/C9CP04227J

Dependency of f states in fluorite-type XO₂ (X = Ce, Th, U) on the stability and electronic state of doped transition metals

Qian Ding, Ruizhi Qiu and Bingyun Ao

Phys. Chem. Chem. Phys., 2019, 21, 25962 DOI:10.1039/C9CP04371C

Issue 46

Structural and electronic transport properties of a SiC chain encapsulated inside a SiC nanotube: first-principles study

Yi Mu, Cai Cheng, Cui-E Hu and Xiao-Lin Zhou

Phys. Chem. Chem. Phys., 2019, 21, 25548 DOI:10.1039/C9CP03945G

An investigation of free-energy-averaged (coarse-grained) potentials for fluid adsorption on heterogeneous solid surfaces

Srikanth Ravipati, Amparo Galindo, George Jackson and Andrew J. Haslam

Phys. Chem. Chem. Phys., 2019, 21, 25558 DOI:10.1039/C9CP02601K

Matrix infrared spectroscopy of F₂BMF and FBWF₂ (M = Cr, Mo and W) complexes and quantum chemistry calculations

Bing Xu, Wenjing Li, Zhen Pu, Wenjie Yu, Tengfei Huang, Juanjuan Cheng and Xuefeng Wang

Phys. Chem. Chem. Phys., 2019, 21, 25577 DOI:10.1039/C9CP04888J

Structure–thermodynamics relationship of schoepite from first-principles

Philippe F. Weck, Carlos F. Jové-Colón and Eunja Kim

Phys. Chem. Chem. Phys., 2019, 21, 25569 DOI:10.1039/C9CP04117F

Issue 45

Evidencing the relationship between isomer spectra and melting: the 20- and 55-atom silver and gold cluster cases

Mathias Rapacioli, Fernand Spiegelman and Nathalie Tarrat

Phys. Chem. Chem. Phys., 2019, 21, 24857 DOI:10.1039/C9CP03897C

Ultranarrow heterojunctions of armchair-graphene nanoribbons as resonant-tunnelling devices

F. Sánchez-Ochoa, Jie Zhang, Yueyao Du, Zhiwei Huang, G. Canto, Michael Springborg and Gregorio H. Cocoletzi

Phys. Chem. Chem. Phys., 2019, 21, 24867 DOI:10.1039/C9CP04368C

Controlled current confinement in interfaced 2D nanosensor for electrical identification of DNA

Fábio A. L. de Souza, Rodrigo G. Amorim, Wanderlã L. Scopel and Ralph H. Scheicher

Phys. Chem. Chem. Phys., 2019, 21, 24884 DOI:10.1039/C9CP03950C

A reaction density functional theory study of the solvent effect in prototype S_N2 reactions in aqueous solution

Cheng Cai, Weiqiang Tang, Chongzhi Qiao, Peng Jiang, Changjie Lu, Shuangliang Zhao and Honglai Liu

Phys. Chem. Chem. Phys., 2019, 21, 24876 DOI:10.1039/C9CP03888D

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PCCP Editor’s Choice: Anna Krylov Selects Outstanding Articles. Read now for free

17 Dec 2019

By Daphne Houston.

Associate Editor Anna Krylov has selected some outstanding research to share with you from Physical Chemistry Chemical Physics (PCCP). Read them now for free until the end of March 2020!

Anna Krylov is the Gabilan Distinguished Professor in Science and Engineering and a Professor of Chemistry at the University of Southern California. Her research is focused on theoretical modelling of open-shell and electronically excited species. She develops robust black-box methods to describe complicated multi-configurational wave functions in single-reference formalisms, the spin-flip approach, many-body theories for describing metastable electronic states, and tools for spectroscopy modelling. Using the tools of computational chemistry, and in collaboration with experimental laboratories, Krylov investigates the role that radicals and electronically excited species play in combustion, gas- and condensed-phase chemistry, solar energy, bioimaging, and quantum information science.

Submit your research to Anna here

Read Anna’s choices for free now:

Paper
Considerable matrix shift in the electronic transitions of helium-solvated cesium dimer cation Cs₂He ⁺_n
Lorenz Kranabetter, Nina K. Bersenkowitsch, Paul Martini, Michael Gatchell, Martin Kuhn, Felix Laimer, Arne Schiller, Martin K. Beyer, Milan Ončák and Paul Scheier
Phys. Chem. Chem. Phys., 2019, 21, 25362-25368. DOI: 10.1039/C9CP04790E

Paper
A Bayesian approach to NMR crystal structure determination
Edgar A. Engel, Andrea Anelli, Albert Hofstetter, Federico Paruzzo, Lyndon Emsley and Michele Ceriotti
Phys. Chem. Chem. Phys., 2019, 21, 23385-23400. DOI: 10.1039/ C9CP04489B

Paper
Asymptotic behavior of the Hartree-exchange and correlation potentials in ensemble density functional theory
Tim Gould, Stefano Pittalis, Julien Toulouse, Eli Kraisler and Leeor Kronik
Phys. Chem. Chem. Phys., 2019, 21, 19805-19815. DOI: 10.1039/C9CP03633D

Paper
Beyond the Coulson–Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations
Diptarka Hait, Adam Rettig and Martin Head-Gordon
Phys. Chem. Chem. Phys., 2019, 21, 21761-21775. DOI: 10.1039/C9CP04452C

Paper
Metadynamics for automatic sampling of quantum property manifolds: exploration of molecular biradicality landscapes
Joachim O. Lindner and Merle I. S. Röhr
Phys. Chem. Chem. Phys., 2019, 21, 24716-24722. DOI: 10.1039/C9CP05182A

Paper
Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation
Shane M. Parker, Saswata Roy and Filipp Furche
Phys. Chem. Chem. Phys., 2019, 21, 18999-19010. DOI: 10.1039/C9CP03127H

We hope you enjoy reading the articles.

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PCCP Prize winners selected for the 100th Chemical Society of Japan Annual meeting

Outstanding Reviewers for Physical Chemistry Chemical Physics (PCCP) in 2019

13th Chemical Physics Congress Conference

PCCP Deputy Chair Anouk Rijs receives NWO Vici Grant

XFELs: cutting edge X-ray light for chemical and material sciences PCCP themed issue now online and free to access

The 11th conference on Isolated Biomolecules and Biomolecular Interactions (IBBI)

New PCCP Associate Editor, Prabal Maiti

2019 PCCP Emerging Investigator Lectureship: awarded to Dr Federico Calle-Vallejo!

PCCP Cover Gallery: December 2019

PCCP Editor’s Choice: Anna Krylov Selects Outstanding Articles. Read now for free

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